Methyl 6-({(3R)-2-[(1E,3S)-3-Cyclohexyl-3-Hydroxy-1-Propen-1-Yl]-3-Hydroxy-5-Oxocyclopentyl}Sulfanyl)Hexanoate

Molecule SVG Image

Properties Simple | Detailed

Formula C21H34O5S
IUPAC Name methyl 6-[(1r,2s,3r)-2-[(e,3s)-3-cyclohexyl-3-hydroxy-prop-1-enyl]-3-hydroxy-5-oxo-cyclopentyl]sulfanylhexanoate
Molecular Mass 398.557 g·mol−1
Heat of Formation -1079.3 ± 16.7 kJ·mol−1
Dipole Moment 3.48 ± 1.08 D
Volume 510.75 Å 3
Surface Area 387.88 Å 2
HOMO Energy -8.94 ± 0.55 eV
LUMO Energy -0.30 ± eV
Point Group Symmetry C1
Synonyms
  • 6-[[(1r,2s,3r)-2-[(e,3s)-3-cyclohexyl-3-hydroxy-prop-1-enyl]-3-hydroxy-5-keto-cyclopentyl]thio]hexanoic acid methyl ester
  • 6-[[(1r,2s,3r)-2-[(e,3s)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]thio]hexanoic acid methyl ester
  • methyl 6-[(1r,2s,3r)-2-[(e,3s)-3-cyclohexyl-3-hydroxy-prop-1-enyl]-3-hydroxy-5-oxo-cyclopentyl]sulfanylhexanoate
  • methyl 6-[(1r,2s,3r)-2-[(e,3s)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylhexanoate
InChIKey QNKCYDKEIICCMC-AGUCSVEYSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H S C O